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	hartrees
Energy at 0K	-345.400614
Energy at 298.15K	-345.408903
HF Energy	-345.400614
Nuclear repulsion energy	295.582875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3072	6.29
2	A	3043	3012	2.95
3	A	3015	2984	2.09
4	A	2974	2943	0.09
5	A	1765	1747	17.44
6	A	1422	1408	5.08
7	A	1418	1403	13.42
8	A	1404	1389	6.98
9	A	1324	1310	7.03
10	A	1224	1211	24.13
11	A	1095	1083	1.23
12	A	1032	1021	0.74
13	A	899	890	1.01
14	A	768	760	0.31
15	A	602	596	1.62
16	A	469	465	4.43
17	A	312	309	0.82
18	A	184	182	0.20
19	A	137	135	0.52
20	A	71	70	6.13
21	B	3104	3072	6.00
22	B	3092	3060	5.36
23	B	3043	3012	0.01
24	B	2973	2943	3.18
25	B	1737	1719	285.23
26	B	1418	1403	1.17
27	B	1414	1399	21.87
28	B	1323	1309	93.86
29	B	1176	1164	105.94
30	B	1140	1128	201.15
31	B	1019	1009	10.02
32	B	954	944	1.59
33	B	856	848	32.50
34	B	784	776	16.79
35	B	524	519	25.14
36	B	483	478	0.57
37	B	398	394	1.22
38	B	184	182	0.69
39	B	43	43	9.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.029
C2	0.000	1.232	0.105
C3	0.000	-1.232	0.105
C4	-1.372	1.727	-0.300
C5	1.372	-1.727	-0.300
O6	1.043	1.713	-0.303
O7	-1.043	-1.713	-0.303
H8	-0.908	-0.031	1.648
H9	0.908	0.031	1.648
H10	-1.293	2.480	-1.095
H11	-1.988	0.871	-0.626
H12	-1.883	2.165	0.575
H13	1.293	-2.480	-1.095
H14	1.988	-0.871	-0.626
H15	1.883	-2.165	0.575

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5403	1.5403	2.5751	2.5751	2.4075	2.4075	1.0993	1.0993	3.5117	2.7301	2.9048	3.5117	2.7301	2.9048
C2	1.5403		2.4646	1.5137	3.2869	1.2187	3.1507	2.1910	2.1563	2.1603	2.1490	2.1533	4.1098	2.9853	3.9124
C3	1.5403	2.4646		3.2869	1.5137	3.1507	1.2187	2.1563	2.1910	4.1098	2.9853	3.9124	2.1603	2.1490	2.1533
C4	2.5751	1.5137	3.2869		4.4113	2.4152	3.4552	2.6644	3.4455	1.0978	1.1039	1.1040	5.0428	4.2600	5.1485
C5	2.5751	3.2869	1.5137	4.4113		3.4552	2.4152	3.4455	2.6644	5.0428	4.2600	5.1485	1.0978	1.1039	1.1040
O6	2.4075	1.2187	3.1507	2.4152	3.4552		4.0104	3.2639	2.5796	2.5829	3.1624	3.0885	4.2738	2.7700	4.0633
O7	2.4075	3.1507	1.2187	3.4552	2.4152	4.0104		2.5796	3.2639	4.2738	2.7700	4.0633	2.5829	3.1624	3.0885
H8	1.0993	2.1910	2.1563	2.6644	3.4455	3.2639	2.5796		1.8171	3.7382	2.6747	2.6308	4.2855	3.7774	3.6737
H9	1.0993	2.1563	2.1910	3.4455	2.6644	2.5796	3.2639	1.8171		4.2855	3.7774	3.6737	3.7382	2.6747	2.6308
H10	3.5117	2.1603	4.1098	1.0978	5.0428	2.5829	4.2738	3.7382	4.2855		1.8141	1.7993	5.5930	4.7129	5.8691
H11	2.7301	2.1490	2.9853	1.1039	4.2600	3.1624	2.7700	2.6747	3.7774	1.8141		1.7689	4.7129	4.3412	5.0643
H12	2.9048	2.1533	3.9124	1.1040	5.1485	3.0885	4.0633	2.6308	3.6737	1.7993	1.7689		5.8691	5.0643	5.7383
H13	3.5117	4.1098	2.1603	5.0428	1.0978	4.2738	2.5829	4.2855	3.7382	5.5930	4.7129	5.8691		1.8141	1.7993
H14	2.7301	2.9853	2.1490	4.2600	1.1039	2.7700	3.1624	3.7774	2.6747	4.7129	4.3412	5.0643	1.8141		1.7689
H15	2.9048	3.9124	2.1533	5.1485	1.1040	4.0633	3.0885	3.6737	2.6308	5.8691	5.0643	5.7383	1.7993	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.956	C1	C2	O6	121.077
C1	C3	C5	114.956	C1	C3	O7	121.077
C2	C1	C3	106.262	C2	C1	H8	111.103
C2	C1	H9	108.392	C2	C4	H10	110.623
C2	C4	H11	109.371	C2	C4	H12	109.703
C3	C1	H8	108.392	C3	C1	H9	111.103
C3	C5	H13	110.623	C3	C5	H14	109.371
C3	C5	H15	109.703	C4	C2	O6	123.881
C5	C3	O7	123.881	H8	C1	H9	111.476
H10	C4	H11	110.962	H10	C4	H12	109.611
H11	C4	H12	106.480	H13	C5	H14	110.962
H13	C5	H15	109.611	H14	C5	H15	106.480

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.402
2	C	0.357
3	C	0.357
4	C	-0.510
5	C	-0.510
6	O	-0.269
7	O	-0.269
8	H	0.139
9	H	0.139
10	H	0.152
11	H	0.174
12	H	0.157
13	H	0.152
14	H	0.174
15	H	0.157

	x	y	z
x	9.706	-0.579	0.000
y	-0.579	10.438	0.000
z	0.000	0.000	7.411

<r²>	228.879
(<r²>)^1/2	15.129

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)